4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine

C11H13BrN2 — CID 171750640

IUPAC4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine
SMILESCC(C)(C)c1cc2c(Br)nccc2[nH]1
InChIInChI=1S/C11H13BrN2/c1-11(2,3)9-6-7-8(14-9)4-5-13-10(7)12/h4-6,14H,1-3H3
InChIKeyAVBIAHGSSQGVCG-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.62
Rot. Bonds

About 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine

4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine (PubChem CID 171750640) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine
PubChem CID171750640
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine
SMILESCC(C)(C)c1cc2c(Br)nccc2[nH]1
InChIInChI=1S/C11H13BrN2/c1-11(2,3)9-6-7-8(14-9)4-5-13-10(7)12/h4-6,14H,1-3H3
InChIKeyAVBIAHGSSQGVCG-UHFFFAOYSA-N
XLogP3.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine (CID 171750640) is 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine is CC(C)(C)c1cc2c(Br)nccc2[nH]1.
What is the InChIKey of 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is AVBIAHGSSQGVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-11(2,3)9-6-7-8(14-9)4-5-13-10(7)12/h4-6,14H,1-3H3.
What are the key properties of 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine?
4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 253.14 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 171750640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).